In 2019,Acta Crystallographica, Section E: Crystallographic Communications included an article by Anitha, Azhagan Ganapathi; Arunagiri, Chidambaram; Subashini, Annamalai. Category: bromides-buliding-blocks. The article was titled 《Synthesis, X-ray crystal structure, Hirshfeld surface analysis and DFT studies of (E)-N’-(2-bromobenzylidene)-4-methylbenzohydrazide》. The information in the text is summarized as follows:
The title mol., C15H13BrN2O, displays a trans configuration with respect to the C=N double bond. The dihedral angle between the bromo- and methyl-substituted benzene rings is 16.1 (3)°. In the crystal, mols. are connected by N-H·-O and weak C-H-O hydrogen bonds, forming R21(6) ring motifs and generating chains along the a-axis direction. The optimized structure generated theor. via d. functional theory (DFT) using standard B3LYP functional and 6-311 G(d,p) basis-set calculations renders good support to the exptl. data. The HOMO-LUMO behavior was elucidated to determine the energy gap. The intermol. interactions were quantified and analyzed using Hirshfeld surface anal. In the experimental materials used by the author, we found o-Bromobenzaldehyde(cas: 6630-33-7Category: bromides-buliding-blocks)
o-Bromobenzaldehyde(cas: 6630-33-7) is used in L-threonine aldolase-catalyzed enantio/diastereoselective aldol reactions.Category: bromides-buliding-blocksSynthetic applications of o-Bromobenzaldehyde include: synthesis of aza-fused polycyclic quinolines through copper-catalyzed cascade reaction, preparation of 1-substituted indazoles by CuI-catalyzed coupling with N-aryl hydrazides.
Referemce:
Bromide – Wikipedia,
bromide – Wiktionary